3-(Methylsulfonyl)propyl 4-methylbenzenesulfonate

Cat. No.: PI263400880

Product Details Other Identifiers Computed Properties

CAS	263400-88-0
Purity	98%
Molecular Formula	C11H16O5S2
Molecular Weight	292.37
Molar Refractivity	68.97

Pubchem ID	22732325
InChI Key	AXUFUWARAAYMCG-UHFFFAOYSA-N
MDL Number	MFCD22124592

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	6
Topological Polar Surface Area	94.27 Å²
Heavy Atom Count	18
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.45
Log Po/w (iLOGP)	1.98
Log Po/w (XLOGP3)	1.18
Log Po/w (WLOGP)	3.3
Log Po/w (MLOGP)	1.66
Log Po/w (SILICOS-IT)	1.12
Consensus Log Po/w	1.85
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.25 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	0.0
Synthetic Accessibility	2.99

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